CID 3073773

Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidine-4(1h)-thione, 6-(4-fluorophenyl)-

Structural Information

Molecular Formula
C13H7FN4S2
SMILES
C1=CC(=CC=C1C2=CSC3=NC4=C(C=NN4)C(=S)N23)F
InChI
InChI=1S/C13H7FN4S2/c14-8-3-1-7(2-4-8)10-6-20-13-16-11-9(5-15-17-11)12(19)18(10)13/h1-6H,(H,15,17)
InChIKey
KOTHELHSWVHJIB-UHFFFAOYSA-N
Compound name
12-(4-fluorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0096 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.01688 159.9
[M+Na]+ 324.99882 177.6
[M-H]- 301.00232 163.8
[M+NH4]+ 320.04342 177.2
[M+K]+ 340.97276 169.0
[M+H-H2O]+ 285.00686 154.1
[M+HCOO]- 347.00780 171.9
[M+CH3COO]- 361.02345 173.0
[M+Na-2H]- 322.98427 161.7
[M]+ 302.00905 165.6
[M]- 302.01015 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.